Programme

P.53 -- Poster, VCTP-49

Date: Friday, 2 August 2024

Time: 08:30 - 10:00

Stability, electronic and mechanical properties of ZnO graphenylene-like nanosheet single and double layer: A first-principles study

Nguyen Thi Thao (1), Vu Ngoc Tuoc (2)

(1) Faculty of Natural Sciences, Hong Duc University 565 Quang Trung Street- Dong Ve Ward - Thanh Hoa city, Vietnam. (2) 2Faculty of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet Rd., Hanoi 10000, Vietnam.

The quest for sustainable semiconductor devices that can be utilized across diverse applications necessitates the creation of groundbreaking materials with multifunctional properties. Recently, two-dimensional (2D) nanoporous materials have garnered attention as potential functional materials due to their promising applications in areas such as energy storage, sensing, and catalysis, particularly material structures with semiconductor properties. This study presents a new family of inorganic structures based on the biphenylene network in monolayer and bilayer forms derived from zinc oxide (ZnO), which could significantly expand the repertoire of thin-layer porous materials, analogous to graphene-like nanoporous materials [1-5]. Using first-principles calculations based on density functional theory (DFT) and density functional tight-binding theory (DFTB), this research examines the energetic and mechanical stability as well as the electronic and mechanical properties of these 2D porous structures. The calculated stiffness constants and phonon spectra indicate that these structures are thermodynamically stable. Simulated ab-initio molecular dynamics (AIMD) at 300 and 400 K confirm their stability under ambient conditions. Both studied structures are wide-bandgap semiconductors with bandgap energies ranging from 4.0 to 5.3 eV. Due to their favorable electronic and mechanical properties, these nanosheets are well-suited for applications in nanomechanics and nano-optoelectronics, making them promising candidates for future technological advancements in these fields. Keywords: Nanosheet, DFT, DFTB, Graphenylen, Nanoporous sheet, Sructure design. References [1] Osama Gohar et.al. Nanomaterials for advanced energy applications: Recent advancements and future trends, Materials & Design 241 (2024) 112930. [2] Yusuf Z.A. et.al. Stability, electronic and optical properties of buckled XO (X = Ge, Cu) graphenylene monolayers: A first-principles study, Solid State Communications 383 (2024) 115483. [3] 2D and 3D Graphene Nanocomposites Fundamentals, Design, and Devices, 1st Eds. Edited By Olga E. Glukhova, ISBN 9789814800419, Jenny Stanford Publishing (2020). [4] José A.S. et.al. ZnS and CdS counterparts of biphenylene lattice: A density functional theory prediction, Computational and Theoretical Chemistry 1235 (2024) 114580. [5] Vu Ngoc Tuoc, Nguyen Thi Thao, Le Thi Hong Lien, & Phan Thanh Liem, Novel Chain and Ribbon ZnO Nanoporous Crystalline Phases in Cubic Lattice, Phys. Status Solidi B (2021), 2100067.

Presenter: Nguyễn Thị Thảo